Citation: Yu-Peng TANG, Yan-Fei ZHAO, Hai-Ying YANG, Nan LI. Hydrogen Storage Capabilities of the Low-Lying Ca₂B₄ Clusters[J]. Chinese Journal of Inorganic Chemistry, ;2022, 38(7): 1391-1401. doi: 10.11862/CJIC.2022.118 shu

Hydrogen Storage Capabilities of the Low-Lying Ca₂B₄ Clusters

1.
Department of Applied chemistry, Yuncheng University, Yuncheng, Shanxi 044000, China
2.
Science Experiment Center, Yuncheng University, Yuncheng, Shanxi 044000, China
3.
State Key Laboratory of Explosion Science and Technology, School of Mechatronical Engineering, Beijing Institute of Technology, Beijing 100081, China

Corresponding author: Yu-Peng TANG, jctyp@163.com
Received Date: 16 January 2022
Revised Date: 21 April 2022

Figures(7)

The structural feature and electronic property of Ca₂B₄, as well as its potential for hydrogen storage, have been studied using density functional theory. The first, second, and fourth low-lying isomers Ca₂B₄ 10, Ca₂B₄ 02, and Ca₂B₄ 10 have high stabilities in thermodynamics and can adsorb 12, 12, and 10 H₂ molecules with respective H₂ gravimetric uptake capacity of 16.3%, 16.3%, and 14.0%, which far exceeds the target (5.5%) proposed by the US department of energy (DOE). The average absorption energies per H₂ molecule are in the range of 0.58-4.21 eV for Ca₂B₄ 01(H₂)₁₂, 0.54-3.69 eV for Ca₂B₄ 02(H₂)₁₂, and 0.10-0.12 eV for Ca₂B₄ 04(H₂)₁₀. Born-Oppenheimer molecular dynamic (BOMD) simulations indicate Ca₂B₄ 01 and Ca₂B₄ 02 are promising candidates for adsorbing hydrogen, but Ca₂B₄ 04 is not. The results of hydrogen adsorption energies with Gibbs free energy correction indicate that 12 H₂ molecules on Ca₂B₄ 01 and Ca₂B₄ 02 are energetically favorable with a wide range of temperatures at 101 325 Pa.
- hydrogen storage,
- density functional theory,
- absorption,
- molecular dynamic,
- Gibbs free energy
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Hydrogen Storage Capabilities of the Low-Lying Ca₂B₄ Clusters